CID 58065436

C9H13BNO4 — CID 58065436

IUPAC—
SMILESCC(C)(C)OC(=O)n1cccc1O[B]O
InChIInChI=1S/C9H13BNO4/c1-9(2,3)14-8(12)11-6-4-5-7(11)15-10-13/h4-6,13H,1-3H3
InChIKeyLBONIPLNDVDTPD-UHFFFAOYSA-N
MW210.02 g/mol
LogP1.18
Rot. Bonds2

About CID 58065436

CID 58065436 (PubChem CID 58065436) has the molecular formula C9H13BNO4 and a molecular weight of 210.02 g/mol.

Molecular Properties

Compound NameCID 58065436
PubChem CID58065436
Molecular FormulaC9H13BNO4
Molecular Weight210.02 g/mol
Exact Mass210.09
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cccc1O[B]O
InChIInChI=1S/C9H13BNO4/c1-9(2,3)14-8(12)11-6-4-5-7(11)15-10-13/h4-6,13H,1-3H3
InChIKeyLBONIPLNDVDTPD-UHFFFAOYSA-N
XLogP1.18
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58065436?
The IUPAC name of CID 58065436 (CID 58065436) is not available.
What is the SMILES notation for CID 58065436?
The canonical SMILES for CID 58065436 is CC(C)(C)OC(=O)n1cccc1O[B]O.
What is the InChIKey of CID 58065436?
The InChIKey is LBONIPLNDVDTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BNO4/c1-9(2,3)14-8(12)11-6-4-5-7(11)15-10-13/h4-6,13H,1-3H3.
What are the key properties of CID 58065436?
CID 58065436 has a molecular weight of 210.02 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58065436 is sourced from PubChem (CID 58065436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).